ChemDB: Chemical Search
Download
Chemical ID: 6275653
Chemical ID:
6275653
Name [?]:
methyl 2-(3-phenylprop-2-enoylimino)-3-prop-2-ynyl-benzothiazole-6-carboxylate
SMILES [?]:
COC(=O)c1ccc2c(c1)sc(=NC(=O)C=Cc3ccccc3)n2CC#C
InChi [?]:
InChI=1/C21H16N2O3S/c1-3-13-23-17-11-10-16(20(25)26-2)14-18(17)27-21(23)22-19(24)12-9-15-7-5-4-6-8-15/h1,4-12,14H,13H2,2H3
InChi Info:
AuxInfo=1/0/N:27,1,26,21,20,22,19,23,17,6,7,16,25,10,18,5,8,9,14,3,12,13,24,15,4,2,11/E:(5,6)(7,8)/rA:27nCOCOCCCCCCSCNCOCCCCCCCCNCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s8s12;s24;s25;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3012 |
Area: | 593.654 |
Solvation: | -3.54018 |
Coulombic: | -46.5327 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 376.429 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.32 |
LogP (Chemaxon): | 5.03 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|